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authFullName_s : Maria Kadukova
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Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2

Maria Kadukova , Sergei Grudinin
Journal of Computer-Aided Molecular Design, 2018, 32 (1), pp.151-162. ⟨10.1007/s10822-017-0062-1⟩
Journal articles hal-01591157v1
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VoroCNN: Deep convolutional neural network built on 3D Voronoi tessellation of protein structures

Ilia Igashov , Kliment Olechnovic , Maria Kadukova , Česlovas Venclovas , Sergei Grudinin et al.
Bioinformatics, 2021, 37 (16), pp.2332-2339. ⟨10.1093/bioinformatics/btab118⟩
Journal articles hal-02558004v1
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Convex-PL-R - Revisiting affinity predictions and virtual screening using physics-informed machine learning

Maria Kadukova , Vladimir Chupin , Sergei Grudinin
Preprints, Working Papers, ... hal-03342508v1
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Modeling SARS‐CoV‐2 proteins in the CASP‐commons experiment

Andriy Kryshtafovych , John Moult , Wendy M Billings , Dennis Della Corte , Krzysztof Fidelis et al.
Proteins - Structure, Function and Bioinformatics, 2021, 89 (12), pp.1987-1996. ⟨10.1002/prot.26231⟩
Journal articles hal-03454382v1
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Development of novel algorithms for data-driven prediction of interactions between proteins and small molecules

Maria Kadukova
Other [cs.OH]. Université Grenoble Alpes [2020-..]; Moscow Institute of Physics and Technology (Moscou), 2021. English. ⟨NNT : 2021GRALM006⟩
Theses tel-03400308v1
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Predicting binding poses and affinities for protein-ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimation

Sergei Grudinin , Maria Kadukova , Andreas Eisenbarth , Simon Marillet , Frédéric Cazals et al.
Journal of Computer-Aided Molecular Design, 2016, 30 (9), pp.791-804. ⟨10.1007/s10822-016-9976-2⟩
Journal articles hal-01377738v1
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Knodle: A Support Vector Machines-Based Automatic Perception of Organic Molecules from 3D Coordinates

Maria Kadukova , Sergei Grudinin
Journal of Chemical Information and Modeling, 2016, 56 (8), pp.1410-1419. ⟨10.1021/acs.jcim.5b00512⟩
Journal articles hal-01381010v1
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Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization

Maria Kadukova , Sergei Grudinin
Journal of Computer-Aided Molecular Design, 2017, 31 (10), pp.943-958. ⟨10.1007/s10822-017-0068-8⟩
Journal articles hal-01591154v1

Hydroxylation of antitubercular drug candidate, SQ109, by mycobacterial cytochrome P450

Sergey Bukhdruker , Tatsiana Varaksa , Irina Grabovec , Egor Marin , Polina Shabunya et al.
International Journal of Molecular Sciences, 2020, ⟨10.1101/2020.08.27.269936⟩
Journal articles hal-02931707v1
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KORP-PL: a coarse-grained knowledge-based scoring function for protein-ligand interactions

Maria Kadukova , Karina dos Santos Machado , Pablo Chacón , Sergei Grudinin
Bioinformatics, 2021, 37 (7), pp.943-950. ⟨10.1093/bioinformatics/btaa748⟩
Journal articles hal-02931666v1
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Blind prediction of homo‐ and hetero‐ protein complexes: The CASP13‐CAPRI experiment

Marc Lensink , Guillaume Brysbaert , Nurul Nadzirin , Sameer Velankar , Raphaël A.G. Chaleil et al.
Proteins - Structure, Function and Bioinformatics, 2019, 87 (12), pp.1200-1221. ⟨10.1002/prot.25838⟩
Journal articles hal-02320974v1
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Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4

Maria Kadukova , Vladimir Chupin , Sergei Grudinin
Journal of Computer-Aided Molecular Design, 2020, 34, pp.191-200. ⟨10.1007/s10822-019-00263-3⟩
Journal articles hal-02434514v1